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PUBCHEM-ZINC04202384

 MMsINC code: MMs03098755
Type: Neutral
Formula: C9H13NO2
SMILES:   OC(=O)C(N)C1C2CC(C1)C=C2
InChI:   InChI=1/C9H13NO2/c10-8(9(11)12)7-4-5-1-2-6(7)3-5/h1-2,5-8H,3-4,10H2,(H,11,12)/t5-,6+,7+,8-/m0/s1

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Potential Energy
Epot(MMFF94)=60.9108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.208 g/mol  logS: -0.70097  SlogP: 0.6105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.256421  Sterimol/B1: 2.21338  Sterimol/B2: 3.24846  Sterimol/B3: 4.37493
  Sterimol/B4: 4.47943  Sterimol/L: 10.1394 
 
 Surface and Volume Properties
  Accessible surface: 348.216  Positive charged surface: 241.587  Negative charged surface: 106.628  Volume: 163.75
  Hydrophobic surface: 179.811  Hydrophilic surface: 168.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.